4-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 604581
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1nn(cn1)CCCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCCn1cnnn1
• InChI: InChI=1S/C17H21N5O3/c23-16(2-1-8-22-12-18-19-20-22)21-9-7-14(11-21)10-13-3-5-15(6-4-13)17(24)25/h3-6,12,14H,1-2,7-11H2,(H,24,25)
• InChIKey: POKLHVOTEGVBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[4-(1H-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.440838
• LogD (pH = 7.4): -2.1152909
• Log P: 1.0035043
• 摩尔折射率: 104.654 cm^3
• 极化性: 34.430523 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.06
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7